methyl 4-[2-[5-methyl-2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]benzoate

Systemtic Name: methyl 4-[2-[5-methyl-2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]benzoate Openeye Name: methyl 4-[2-[5-methyl-2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]benzoate CAS Name: 4-[2-[5-methyl-2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[5-methyl-2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]benzoate Traditional Name: 4-[2-[5-methyl-2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]benzoic acid methyl ester Formula: C25H17NO4 MolecularWeight: 395.40678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C(=C1)C#CC2=CC=C(C=C2)C(=O)OC)[N+](=O)[O-])C#CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=C(C(=C1)C#CC2=CC=C(C=C2)C(=O)OC)[N+](=O)[O-])C#CC3=CC=CC=C3

InChI

InChI=1S/C25H17NO4/c1-18-16-23(15-11-20-8-12-21(13-9-20)25(27)30-2)24(26(28)29)17-22(18)14-10-19-6-4-3-5-7-19/h3-9,12-13,16-17H,1-2H3